tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C21H31N3O5 — CID 178080016

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc1CO
InChIInChI=1S/C21H31N3O5/c1-13-11-16(9-8-15(13)12-25)23-18(26)17-7-6-10-24(17)19(27)14(2)22-20(28)29-21(3,4)5/h8-9,11,14,17,25H,6-7,10,12H2,1-5H3,(H,22,28)(H,23,26)/t14-,17+/m1/s1
InChIKeyKESHWJHLKRRZKP-PBHICJAKSA-N
MW405.50 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 178080016) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID178080016
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc1CO
InChIInChI=1S/C21H31N3O5/c1-13-11-16(9-8-15(13)12-25)23-18(26)17-7-6-10-24(17)19(27)14(2)22-20(28)29-21(3,4)5/h8-9,11,14,17,25H,6-7,10,12H2,1-5H3,(H,22,28)(H,23,26)/t14-,17+/m1/s1
InChIKeyKESHWJHLKRRZKP-PBHICJAKSA-N
XLogP2.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 178080016) is tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc1CO.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is KESHWJHLKRRZKP-PBHICJAKSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-13-11-16(9-8-15(13)12-25)23-18(26)17-7-6-10-24(17)19(27)14(2)22-20(28)29-21(3,4)5/h8-9,11,14,17,25H,6-7,10,12H2,1-5H3,(H,22,28)(H,23,26)/t14-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178080016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).