tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate

C12H24N2O3 — CID 22867692

IUPACtert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C1CCNC1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14-10(8-16-4)9-5-6-13-7-9/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t9?,10-/m1/s1
InChIKeySPHBOTYKQWIFOA-QVDQXJPCSA-N
MW244.33 g/mol
LogP1.14
Rot. Bonds4

About tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate

tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate (PubChem CID 22867692) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate
PubChem CID22867692
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C1CCNC1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14-10(8-16-4)9-5-6-13-7-9/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t9?,10-/m1/s1
InChIKeySPHBOTYKQWIFOA-QVDQXJPCSA-N
XLogP1.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate (CID 22867692) is tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate is COC[C@@H](NC(=O)OC(C)(C)C)C1CCNC1.
What is the InChIKey of tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate?
The InChIKey is SPHBOTYKQWIFOA-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14-10(8-16-4)9-5-6-13-7-9/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t9?,10-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate?
tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate has a molecular weight of 244.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methoxy-1-pyrrolidin-3-ylethyl]carbamate is sourced from PubChem (CID 22867692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).