tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate

C22H37N3O5 — CID 163667127

IUPACtert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)OC1C=C(C#N)CC(NC(=O)OC(C)(C)C)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O5/c1-9-15(10-2)28-17-12-14(13-23)11-16(24-19(26)29-21(3,4)5)18(17)25-20(27)30-22(6,7)8/h12,15-18H,9-11H2,1-8H3,(H,24,26)(H,25,27)/t16?,17?,18-/m1/s1
InChIKeyIZKVHDOSNWGEBW-DAWZGUTISA-N
MW423.55 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate (PubChem CID 163667127) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
PubChem CID163667127
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Nametert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)OC1C=C(C#N)CC(NC(=O)OC(C)(C)C)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O5/c1-9-15(10-2)28-17-12-14(13-23)11-16(24-19(26)29-21(3,4)5)18(17)25-20(27)30-22(6,7)8/h12,15-18H,9-11H2,1-8H3,(H,24,26)(H,25,27)/t16?,17?,18-/m1/s1
InChIKeyIZKVHDOSNWGEBW-DAWZGUTISA-N
XLogP4.20
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 68785848
tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 126608516
tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate
CID 118320847
benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 156597190
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
CID 90327017
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590
[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium
CID 159616591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate (CID 163667127) is tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate is CCC(CC)OC1C=C(C#N)CC(NC(=O)OC(C)(C)C)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
The InChIKey is IZKVHDOSNWGEBW-DAWZGUTISA-N. The full InChI is InChI=1S/C22H37N3O5/c1-9-15(10-2)28-17-12-14(13-23)11-16(24-19(26)29-21(3,4)5)18(17)25-20(27)30-22(6,7)8/h12,15-18H,9-11H2,1-8H3,(H,24,26)(H,25,27)/t16?,17?,18-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate has a molecular weight of 423.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentan-3-yloxycyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 163667127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).