[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone

C19H27N3O — CID 134209344

IUPAC[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone
SMILESN[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)N1CC[C@@H]1c1ccccc1
InChIInChI=1S/C19H27N3O/c20-17-8-10-21(12-14-6-7-14)13-16(17)19(23)22-11-9-18(22)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13,20H2/t16-,17-,18+/m0/s1
InChIKeyWWWPYXIWMNIMOI-OKZBNKHCSA-N
MW313.44 g/mol
LogP2.02
Rot. Bonds4

About [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone

[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone (PubChem CID 134209344) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone
PubChem CID134209344
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone
SMILESN[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)N1CC[C@@H]1c1ccccc1
InChIInChI=1S/C19H27N3O/c20-17-8-10-21(12-14-6-7-14)13-16(17)19(23)22-11-9-18(22)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13,20H2/t16-,17-,18+/m0/s1
InChIKeyWWWPYXIWMNIMOI-OKZBNKHCSA-N
XLogP2.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone?
The IUPAC name of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone (CID 134209344) is [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone?
The canonical SMILES for [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone is N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)N1CC[C@@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone?
The InChIKey is WWWPYXIWMNIMOI-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H27N3O/c20-17-8-10-21(12-14-6-7-14)13-16(17)19(23)22-11-9-18(22)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13,20H2/t16-,17-,18+/m0/s1.
What are the key properties of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone?
[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone has a molecular weight of 313.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2R)-2-phenylazetidin-1-yl]methanone is sourced from PubChem (CID 134209344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).