tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate

C14H21ClN4O2 — CID 97174520

IUPACtert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN1c1ncc(Cl)cn1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)18-9-11-5-4-6-19(11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyDQYOPPKKYUYSAI-LLVKDONJSA-N
MW312.80 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 97174520) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID97174520
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN1c1ncc(Cl)cn1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)18-9-11-5-4-6-19(11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyDQYOPPKKYUYSAI-LLVKDONJSA-N
XLogP2.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate (CID 97174520) is tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN1c1ncc(Cl)cn1.
What is the InChIKey of tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is DQYOPPKKYUYSAI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)18-9-11-5-4-6-19(11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).