(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H21ClN2O5 — CID 98289805

IUPAC(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(OCC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C18H21ClN2O5/c1-9-6-12(4-5-13(9)19)26-8-14(22)20-21-17(23)15-10-2-3-11(7-10)16(15)18(24)25/h4-6,10-11,15-16H,2-3,7-8H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,15+,16-/m0/s1
InChIKeyZJHXZAWJJOOHEP-QMMBQJITSA-N
MW380.83 g/mol
LogP1.92
Rot. Bonds5

About (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98289805) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98289805
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(OCC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C18H21ClN2O5/c1-9-6-12(4-5-13(9)19)26-8-14(22)20-21-17(23)15-10-2-3-11(7-10)16(15)18(24)25/h4-6,10-11,15-16H,2-3,7-8H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,15+,16-/m0/s1
InChIKeyZJHXZAWJJOOHEP-QMMBQJITSA-N
XLogP1.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289428
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
cis-(1S,3R)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677149
(1R,2S,3S,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51390926
(1S,2R,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100687978
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965968
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65450765
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]oxolane-3-carboxylic acid
CID 66222245
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98289805) is (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(OCC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)ccc1Cl.
What is the InChIKey of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZJHXZAWJJOOHEP-QMMBQJITSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-9-6-12(4-5-13(9)19)26-8-14(22)20-21-17(23)15-10-2-3-11(7-10)16(15)18(24)25/h4-6,10-11,15-16H,2-3,7-8H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,15+,16-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 380.83 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98289805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).