[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate

C22H27N5O3 — CID 175088150

IUPAC[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1C[C@@H](CO)N(c2cc(-c3cnccc3C#N)ccc2N)C1
InChIInChI=1S/C22H27N5O3/c1-22(2,3)26-21(29)30-17-9-16(13-28)27(12-17)20-8-14(4-5-19(20)24)18-11-25-7-6-15(18)10-23/h4-8,11,16-17,28H,9,12-13,24H2,1-3H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyQKENDQIAYDJDRB-IRXDYDNUSA-N
MW409.49 g/mol
LogP2.67
Rot. Bonds4

About [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate

[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 175088150) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID175088150
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1C[C@@H](CO)N(c2cc(-c3cnccc3C#N)ccc2N)C1
InChIInChI=1S/C22H27N5O3/c1-22(2,3)26-21(29)30-17-9-16(13-28)27(12-17)20-8-14(4-5-19(20)24)18-11-25-7-6-15(18)10-23/h4-8,11,16-17,28H,9,12-13,24H2,1-3H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyQKENDQIAYDJDRB-IRXDYDNUSA-N
XLogP2.67
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate (CID 175088150) is [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1C[C@@H](CO)N(c2cc(-c3cnccc3C#N)ccc2N)C1.
What is the InChIKey of [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is QKENDQIAYDJDRB-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,3)26-21(29)30-17-9-16(13-28)27(12-17)20-8-14(4-5-19(20)24)18-11-25-7-6-15(18)10-23/h4-8,11,16-17,28H,9,12-13,24H2,1-3H3,(H,26,29)/t16-,17-/m0/s1.
What are the key properties of [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate?
[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 409.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175088150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).