methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate

C16H20N2O2 — CID 106820622

IUPACmethyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate
SMILESC#CCNC1(C(=O)OC)CCN(c2ccccc2)CC1
InChIInChI=1S/C16H20N2O2/c1-3-11-17-16(15(19)20-2)9-12-18(13-10-16)14-7-5-4-6-8-14/h1,4-8,17H,9-13H2,2H3
InChIKeyMQBDQOGNXNYAJX-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.42
Rot. Bonds4

About methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate

methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate (PubChem CID 106820622) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate
PubChem CID106820622
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate
SMILESC#CCNC1(C(=O)OC)CCN(c2ccccc2)CC1
InChIInChI=1S/C16H20N2O2/c1-3-11-17-16(15(19)20-2)9-12-18(13-10-16)14-7-5-4-6-8-14/h1,4-8,17H,9-13H2,2H3
InChIKeyMQBDQOGNXNYAJX-UHFFFAOYSA-N
XLogP1.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate
CID 138707390
methyl 1-phenyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 106820599
methyl 4-amino-1-phenylpiperidine-4-carboxylate;hydrochloride
CID 91798655
methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369
methyl 1-methyl-3-(prop-2-ynylamino)pyrrolidine-3-carboxylate
CID 62977159
4-(methoxycarbonylamino)-1-phenylpiperidine-4-carboxylic acid
CID 167851958
methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
CID 65079465
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
4-methoxy-1-phenylpiperidine-4-carboxylic acid
CID 106821204
methyl 4-(benzylamino)-1-propylpiperidine-4-carboxylate
CID 60992679
methyl 3-methyl-1-(prop-2-ynylamino)cyclobutane-1-carboxylate
CID 103563578
methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate
CID 159219102

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate (CID 106820622) is methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate is C#CCNC1(C(=O)OC)CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate?
The InChIKey is MQBDQOGNXNYAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-11-17-16(15(19)20-2)9-12-18(13-10-16)14-7-5-4-6-8-14/h1,4-8,17H,9-13H2,2H3.
What are the key properties of methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate?
methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-4-(prop-2-ynylamino)piperidine-4-carboxylate is sourced from PubChem (CID 106820622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).