tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

C19H36N4O4 — CID 58689230

IUPACtert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOCCN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H36N4O4/c1-19(2,3)27-18(25)21(5)16-8-10-23(14-16)17(24)20(4)15-7-9-22(13-15)11-12-26-6/h15-16H,7-14H2,1-6H3/t15-,16+/m1/s1
InChIKeyAFVATMRJYIAXSB-CVEARBPZSA-N
MW384.52 g/mol
LogP1.70
Rot. Bonds5

About tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58689230) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58689230
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nametert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOCCN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H36N4O4/c1-19(2,3)27-18(25)21(5)16-8-10-23(14-16)17(24)20(4)15-7-9-22(13-15)11-12-26-6/h15-16H,7-14H2,1-6H3/t15-,16+/m1/s1
InChIKeyAFVATMRJYIAXSB-CVEARBPZSA-N
XLogP1.70
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58689230) is tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is COCCN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is AFVATMRJYIAXSB-CVEARBPZSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-19(2,3)27-18(25)21(5)16-8-10-23(14-16)17(24)20(4)15-7-9-22(13-15)11-12-26-6/h15-16H,7-14H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 384.52 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58689230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).