cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate

C22H30N2O5 — CID 11654280

IUPACcis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@H]1NC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-22(2,3)29-20(26)16-10-12-18(16)23-19(25)15-9-11-17(15)24-21(27)28-13-14-7-5-4-6-8-14/h4-8,15-18H,9-13H2,1-3H3,(H,23,25)(H,24,27)/t15-,16-,17+,18+/m0/s1
InChIKeySDXSWCXGSOZRDQ-WNRNVDISSA-N
MW402.49 g/mol
LogP2.93
Rot. Bonds6

About cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate

cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate (PubChem CID 11654280) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
PubChem CID11654280
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namecis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@H]1NC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-22(2,3)29-20(26)16-10-12-18(16)23-19(25)15-9-11-17(15)24-21(27)28-13-14-7-5-4-6-8-14/h4-8,15-18H,9-13H2,1-3H3,(H,23,25)(H,24,27)/t15-,16-,17+,18+/m0/s1
InChIKeySDXSWCXGSOZRDQ-WNRNVDISSA-N
XLogP2.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate
CID 59691749
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate (CID 11654280) is cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CC[C@H]1NC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The InChIKey is SDXSWCXGSOZRDQ-WNRNVDISSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-22(2,3)29-20(26)16-10-12-18(16)23-19(25)15-9-11-17(15)24-21(27)28-13-14-7-5-4-6-8-14/h4-8,15-18H,9-13H2,1-3H3,(H,23,25)(H,24,27)/t15-,16-,17+,18+/m0/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 11654280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).