(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid

C16H25NO4 — CID 66863401

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1C2CC3C[C@H]1CC(C(=O)O)(C3)C2
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(20)17-12-10-4-9-5-11(12)8-16(6-9,7-10)13(18)19/h9-12H,4-8H2,1-3H3,(H,17,20)(H,18,19)/t9?,10-,11?,12?,16?/m0/s1
InChIKeyWGTPQIIGQHBFOF-UMLDRVSISA-N
MW295.38 g/mol
LogP2.79
Rot. Bonds2

About (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid

(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid (PubChem CID 66863401) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
PubChem CID66863401
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1C2CC3C[C@H]1CC(C(=O)O)(C3)C2
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(20)17-12-10-4-9-5-11(12)8-16(6-9,7-10)13(18)19/h9-12H,4-8H2,1-3H3,(H,17,20)(H,18,19)/t9?,10-,11?,12?,16?/m0/s1
InChIKeyWGTPQIIGQHBFOF-UMLDRVSISA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
CID 58324763
3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 152800151
4-formamidoadamantane-1-carboxylic acid
CID 87081591
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
4-methoxyadamantane-1-carboxylic acid
CID 12598764
tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
CID 75525774
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.3.1]nonane-1-carboxylic acid
CID 130281973
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid (CID 66863401) is (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid is CC(C)(C)OC(=O)NC1C2CC3C[C@H]1CC(C(=O)O)(C3)C2.
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid?
The InChIKey is WGTPQIIGQHBFOF-UMLDRVSISA-N. The full InChI is InChI=1S/C16H25NO4/c1-15(2,3)21-14(20)17-12-10-4-9-5-11(12)8-16(6-9,7-10)13(18)19/h9-12H,4-8H2,1-3H3,(H,17,20)(H,18,19)/t9?,10-,11?,12?,16?/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid?
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid is sourced from PubChem (CID 66863401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).