tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate

C14H20ClN3O3 — CID 84588943

IUPACtert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)17-10-4-5-18(8-10)12(19)11-6-9(15)7-16-11/h6-7,10,16H,4-5,8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyOKSSGZSABYPDRB-JTQLQIEISA-N
MW313.79 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 84588943) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID84588943
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nametert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)17-10-4-5-18(8-10)12(19)11-6-9(15)7-16-11/h6-7,10,16H,4-5,8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyOKSSGZSABYPDRB-JTQLQIEISA-N
XLogP2.41
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate (CID 84588943) is tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc(Cl)c[nH]2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is OKSSGZSABYPDRB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)17-10-4-5-18(8-10)12(19)11-6-9(15)7-16-11/h6-7,10,16H,4-5,8H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 313.79 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 84588943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).