(2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C17H21NO4 — CID 52946102

IUPAC(2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)C2C[C@H](C[C@H]2CCc2ccccc2)C1C(=O)O
InChIInChI=1S/C17H21NO4/c18-17(16(21)22)13-9-12(14(17)15(19)20)8-11(13)7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9,18H2,(H,19,20)(H,21,22)/t11-,12+,13?,14?,17+/m1/s1
InChIKeyNXAGPXNHRZPSRN-WQPNFGNNSA-N
MW303.36 g/mol
LogP1.76
Rot. Bonds5

About (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 52946102) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID52946102
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)C2C[C@H](C[C@H]2CCc2ccccc2)C1C(=O)O
InChIInChI=1S/C17H21NO4/c18-17(16(21)22)13-9-12(14(17)15(19)20)8-11(13)7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9,18H2,(H,19,20)(H,21,22)/t11-,12+,13?,14?,17+/m1/s1
InChIKeyNXAGPXNHRZPSRN-WQPNFGNNSA-N
XLogP1.76
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid with MolForge

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Related Compounds

(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
ethyl 2-oxo-3-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]propanoate
CID 174101764
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112718089
4-amino-1-(5-phenylpentyl)pyrrolidine-2,4-dicarboxylic acid
CID 22369490
2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene
CID 102318249
2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
CID 53426464
(1S,2R,3R)-5-amino-2-methyl-3-(2-phenylethyl)cyclohexan-1-ol
CID 71090567
cis-(1S,2R)-2-(2-phenylethyl)cyclopentan-1-amine
CID 92754802
cis-(1R,2S)-2-(2-phenylethyl)cyclopentan-1-amine
CID 92754803
2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 67721176

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 52946102) is (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is N[C@@]1(C(=O)O)C2C[C@H](C[C@H]2CCc2ccccc2)C1C(=O)O.
What is the InChIKey of (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is NXAGPXNHRZPSRN-WQPNFGNNSA-N. The full InChI is InChI=1S/C17H21NO4/c18-17(16(21)22)13-9-12(14(17)15(19)20)8-11(13)7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9,18H2,(H,19,20)(H,21,22)/t11-,12+,13?,14?,17+/m1/s1.
What are the key properties of (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-2-amino-6-(2-phenylethyl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 52946102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).