2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid

C14H21NO3 — CID 99851542

IUPAC2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C14H21NO3/c1-2-5-15(7-10(16)17)14(18)13-11-8-3-4-9(6-8)12(11)13/h8-9,11-13H,2-7H2,1H3,(H,16,17)/t8-,9-,11-,12+,13?/m1/s1
InChIKeyCIOUUXNVZKBXME-LXGCPNAGSA-N
MW251.33 g/mol
LogP1.60
Rot. Bonds5

About 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid

2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid (PubChem CID 99851542) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid
PubChem CID99851542
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C14H21NO3/c1-2-5-15(7-10(16)17)14(18)13-11-8-3-4-9(6-8)12(11)13/h8-9,11-13H,2-7H2,1H3,(H,16,17)/t8-,9-,11-,12+,13?/m1/s1
InChIKeyCIOUUXNVZKBXME-LXGCPNAGSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[ethyl(tricyclo[3.2.1.02,4]octane-3-carbonyl)amino]acetic acid
CID 103925589
2-[adamantane-2-carbonyl(propyl)amino]acetic acid
CID 81096544
2-[cyclopentanecarbonyl(propyl)amino]acetic acid
CID 61011527
N-ethyl-N-(2-hydroxy-2-methylpropyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103761925
2-[cyclopent-3-ene-1-carbonyl(propyl)amino]acetic acid
CID 64767264
N-cyclobutyl-N-(2-hydroxyethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 102685011
2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 68828286
2-[propyl-[(2R)-pyrrolidine-2-carbonyl]amino]acetic acid
CID 103869567
2-[acetyl(propyl)amino]acetic acid
CID 23279438
2-[[2,2-di(cyclobutyl)acetyl]-propylamino]acetic acid
CID 112744942
2-[[cyclopropylmethyl(ethyl)carbamoyl]-propylamino]acetic acid
CID 63956464

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid (CID 99851542) is 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid is CCCN(CC(=O)O)C(=O)C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid?
The InChIKey is CIOUUXNVZKBXME-LXGCPNAGSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-5-15(7-10(16)17)14(18)13-11-8-3-4-9(6-8)12(11)13/h8-9,11-13H,2-7H2,1H3,(H,16,17)/t8-,9-,11-,12+,13?/m1/s1.
What are the key properties of 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid?
2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 99851542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).