tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate

C23H36N2O7S — CID 132561505

IUPACtert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H]([C@H](C)O)[C@@]3(C)OC(C)(C)OC3[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36N2O7S/c1-13-9-11-15(12-10-13)33(28,29)25-17-16(14(2)26)23(8)19(30-22(6,7)32-23)18(17)24-20(27)31-21(3,4)5/h9-12,14,16-19,25-26H,1-8H3,(H,24,27)/t14-,16+,17+,18-,19?,23+/m0/s1
InChIKeySTWOYFRKCBZZLV-GHXCKHIJSA-N
MW484.62 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate

tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 132561505) has the molecular formula C23H36N2O7S and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID132561505
Molecular FormulaC23H36N2O7S
Molecular Weight484.62 g/mol
Exact Mass484.22
IUPAC Nametert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H]([C@H](C)O)[C@@]3(C)OC(C)(C)OC3[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36N2O7S/c1-13-9-11-15(12-10-13)33(28,29)25-17-16(14(2)26)23(8)19(30-22(6,7)32-23)18(17)24-20(27)31-21(3,4)5/h9-12,14,16-19,25-26H,1-8H3,(H,24,27)/t14-,16+,17+,18-,19?,23+/m0/s1
InChIKeySTWOYFRKCBZZLV-GHXCKHIJSA-N
XLogP2.46
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
CID 56930254
tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
CID 134971085
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 132575909
tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate
CID 10938875
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 132561505) is tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]([C@H](C)O)[C@@]3(C)OC(C)(C)OC3[C@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is STWOYFRKCBZZLV-GHXCKHIJSA-N. The full InChI is InChI=1S/C23H36N2O7S/c1-13-9-11-15(12-10-13)33(28,29)25-17-16(14(2)26)23(8)19(30-22(6,7)32-23)18(17)24-20(27)31-21(3,4)5/h9-12,14,16-19,25-26H,1-8H3,(H,24,27)/t14-,16+,17+,18-,19?,23+/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate?
tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 484.62 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 132561505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).