tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate

C21H27N5O3 — CID 59806014

IUPACtert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N)C2)nc1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)25-17-7-5-4-6-16(17)24-19(27)14-8-9-18(23-12-14)26-11-10-15(22)13-26/h4-9,12,15H,10-11,13,22H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1
InChIKeyDATINSJGLCVQPC-HNNXBMFYSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate (PubChem CID 59806014) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate
PubChem CID59806014
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N)C2)nc1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)25-17-7-5-4-6-16(17)24-19(27)14-8-9-18(23-12-14)26-11-10-15(22)13-26/h4-9,12,15H,10-11,13,22H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1
InChIKeyDATINSJGLCVQPC-HNNXBMFYSA-N
XLogP3.22
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate (CID 59806014) is tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N)C2)nc1.
What is the InChIKey of tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is DATINSJGLCVQPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)25-17-7-5-4-6-16(17)24-19(27)14-8-9-18(23-12-14)26-11-10-15(22)13-26/h4-9,12,15H,10-11,13,22H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59806014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).