cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate

C14H21N3O2 — CID 170211260

IUPACcis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate
SMILESNc1cc(N)cc(COC(=O)[C@H]2CCCC[C@H]2N)c1
InChIInChI=1S/C14H21N3O2/c15-10-5-9(6-11(16)7-10)8-19-14(18)12-3-1-2-4-13(12)17/h5-7,12-13H,1-4,8,15-17H2/t12-,13+/m0/s1
InChIKeyZTMDGNAGQCZFJI-QWHCGFSZSA-N
MW263.34 g/mol
LogP1.41
Rot. Bonds3

About cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate

cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate (PubChem CID 170211260) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate
PubChem CID170211260
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namecis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate
SMILESNc1cc(N)cc(COC(=O)[C@H]2CCCC[C@H]2N)c1
InChIInChI=1S/C14H21N3O2/c15-10-5-9(6-11(16)7-10)8-19-14(18)12-3-1-2-4-13(12)17/h5-7,12-13H,1-4,8,15-17H2/t12-,13+/m0/s1
InChIKeyZTMDGNAGQCZFJI-QWHCGFSZSA-N
XLogP1.41
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
thiophen-2-ylmethyl 2-aminocyclohexane-1-carboxylate
CID 64816874
(3,5-diaminophenyl)methyl 2-cyclohexylacetate
CID 89125069
cyclohexylmethyl 2-aminocyclohexane-1-carboxylate
CID 64817458
cyclohexyl 2-aminocyclohexane-1-carboxylate
CID 64816672
trans-9H-fluoren-9-ylmethyl (1R,2R)-2-aminocyclohexane-1-carboxylate
CID 140639603
ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
2-[(4-hydroxy-3,5-diiodophenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid
CID 171737166
2-phenoxyethyl 2-aminocyclohexane-1-carboxylate
CID 64818428
trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
carbamoyl 2-aminocyclohexane-1-carboxylate
CID 91289585
3-bromo-5-(cyclohexyloxymethyl)aniline
CID 103350225

Frequently Asked Questions

What is the IUPAC name of cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate?
The IUPAC name of cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate (CID 170211260) is cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate.
What is the SMILES notation for cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate?
The canonical SMILES for cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate is Nc1cc(N)cc(COC(=O)[C@H]2CCCC[C@H]2N)c1.
What is the InChIKey of cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate?
The InChIKey is ZTMDGNAGQCZFJI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-10-5-9(6-11(16)7-10)8-19-14(18)12-3-1-2-4-13(12)17/h5-7,12-13H,1-4,8,15-17H2/t12-,13+/m0/s1.
What are the key properties of cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate?
cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 170211260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).