tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate

C15H28N4O3 — CID 58689045

IUPACtert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)[C@H]1CCNC1
InChIInChI=1S/C15H28N4O3/c1-15(2,3)22-13(20)17-11-6-8-19(10-11)14(21)18(4)12-5-7-16-9-12/h11-12,16H,5-10H2,1-4H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyMIMXRBQVXCMTDL-RYUDHWBXSA-N
MW312.41 g/mol
LogP1.00
Rot. Bonds2

About tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 58689045) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID58689045
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nametert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)[C@H]1CCNC1
InChIInChI=1S/C15H28N4O3/c1-15(2,3)22-13(20)17-11-6-8-19(10-11)14(21)18(4)12-5-7-16-9-12/h11-12,16H,5-10H2,1-4H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyMIMXRBQVXCMTDL-RYUDHWBXSA-N
XLogP1.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 58689045) is tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate is CN(C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)[C@H]1CCNC1.
What is the InChIKey of tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MIMXRBQVXCMTDL-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-15(2,3)22-13(20)17-11-6-8-19(10-11)14(21)18(4)12-5-7-16-9-12/h11-12,16H,5-10H2,1-4H3,(H,17,20)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 312.41 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58689045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).