cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

C21H31N3O5 — CID 158242863

IUPACcis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CC[C@H]1N.O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H15NO4.C8H16N2O/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9;1-5(2)10-8(11)6-3-4-7(6)9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16);5-7H,3-4,9H2,1-2H3,(H,10,11)/t10-,11+;6-,7+/m00/s1
InChIKeyGFTIUVXCVXGBTP-SJIVJFSKSA-N
MW405.50 g/mol
LogP2.02
Rot. Bonds6

About cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 158242863) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
PubChem CID158242863
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namecis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CC[C@H]1N.O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H15NO4.C8H16N2O/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9;1-5(2)10-8(11)6-3-4-7(6)9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16);5-7H,3-4,9H2,1-2H3,(H,10,11)/t10-,11+;6-,7+/m00/s1
InChIKeyGFTIUVXCVXGBTP-SJIVJFSKSA-N
XLogP2.02
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596959
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (CID 158242863) is cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is CC(C)NC(=O)[C@H]1CC[C@H]1N.O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is GFTIUVXCVXGBTP-SJIVJFSKSA-N. The full InChI is InChI=1S/C13H15NO4.C8H16N2O/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9;1-5(2)10-8(11)6-3-4-7(6)9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16);5-7H,3-4,9H2,1-2H3,(H,10,11)/t10-,11+;6-,7+/m00/s1.
What are the key properties of cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 158242863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).