benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate

C25H25N3O3 — CID 3247268

IUPACbenzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccn1)OCc1ccccc1
InChIInChI=1S/C25H25N3O3/c29-24(27-16-20-13-7-8-14-26-20)22-15-21(22)23(19-11-5-2-6-12-19)28-25(30)31-17-18-9-3-1-4-10-18/h1-14,21-23H,15-17H2,(H,27,29)(H,28,30)/t21-,22-,23+/m1/s1
InChIKeyARXJZKXLEMUKHA-ZLNRFVROSA-N
MW415.49 g/mol
LogP4.00
Rot. Bonds8

About benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate

benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate (PubChem CID 3247268) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate
PubChem CID3247268
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namebenzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccn1)OCc1ccccc1
InChIInChI=1S/C25H25N3O3/c29-24(27-16-20-13-7-8-14-26-20)22-15-21(22)23(19-11-5-2-6-12-19)28-25(30)31-17-18-9-3-1-4-10-18/h1-14,21-23H,15-17H2,(H,27,29)(H,28,30)/t21-,22-,23+/m1/s1
InChIKeyARXJZKXLEMUKHA-ZLNRFVROSA-N
XLogP4.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate?
The IUPAC name of benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate (CID 3247268) is benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate is O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate?
The InChIKey is ARXJZKXLEMUKHA-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-24(27-16-20-13-7-8-14-26-20)22-15-21(22)23(19-11-5-2-6-12-19)28-25(30)31-17-18-9-3-1-4-10-18/h1-14,21-23H,15-17H2,(H,27,29)(H,28,30)/t21-,22-,23+/m1/s1.
What are the key properties of benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate?
benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 3247268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).