cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate

C15H21N3O3 — CID 58404401

IUPACcis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](Nc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C15H21N3O3/c1-2-21-15(19)11-5-8-13(9-11)17-12-6-3-10(4-7-12)14(16)18-20/h3-4,6-7,11,13,17,20H,2,5,8-9H2,1H3,(H2,16,18)/t11-,13+/m0/s1
InChIKeyROEGCCATJNZPFL-WCQYABFASA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds5

About cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate

cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate (PubChem CID 58404401) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
PubChem CID58404401
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namecis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](Nc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C15H21N3O3/c1-2-21-15(19)11-5-8-13(9-11)17-12-6-3-10(4-7-12)14(16)18-20/h3-4,6-7,11,13,17,20H,2,5,8-9H2,1H3,(H2,16,18)/t11-,13+/m0/s1
InChIKeyROEGCCATJNZPFL-WCQYABFASA-N
XLogP1.92
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1S,3R)-3-[4-(N'-hydroxycarbamimidoyl)anilino]cyclopentane-1-carboxylate
CID 123817835
ethyl 4-(pyridin-4-ylamino)cyclohexane-1-carboxylate
CID 115149176
3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
CID 172949525
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopropanecarboxamide
CID 6219246
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
2-(3-ethoxycyclobutyl)-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 103166077
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
ethyl 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 133420616
4-(cyclopropylamino)benzamide
CID 103605968
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
ethyl 4-[(1-carbamoyl-3,4-dihydro-2H-quinolin-7-yl)amino]cyclohexane-1-carboxylate
CID 122147219
ethyl 3-(pentan-3-ylamino)cyclopentane-1-carboxylate
CID 104628488

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate (CID 58404401) is cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(/C(N)=N/O)cc2)C1.
What is the InChIKey of cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
The InChIKey is ROEGCCATJNZPFL-WCQYABFASA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-15(19)11-5-8-13(9-11)17-12-6-3-10(4-7-12)14(16)18-20/h3-4,6-7,11,13,17,20H,2,5,8-9H2,1H3,(H2,16,18)/t11-,13+/m0/s1.
What are the key properties of cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate is sourced from PubChem (CID 58404401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).