tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate

C19H34N2O4 — CID 134324781

IUPACtert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)CC[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C19H34N2O4/c1-14-13-20(18(23)25-19(2,3)4)12-10-16(14)21-11-6-7-15(21)8-9-17(22)24-5/h14-16H,6-13H2,1-5H3/t14?,15-,16?/m0/s1
InChIKeyGOCKAJAFABAGNH-PCKAHOCUSA-N
MW354.49 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate

tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 134324781) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
PubChem CID134324781
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nametert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)CC[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C19H34N2O4/c1-14-13-20(18(23)25-19(2,3)4)12-10-16(14)21-11-6-7-15(21)8-9-17(22)24-5/h14-16H,6-13H2,1-5H3/t14?,15-,16?/m0/s1
InChIKeyGOCKAJAFABAGNH-PCKAHOCUSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (CID 134324781) is tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is COC(=O)CC[C@@H]1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is GOCKAJAFABAGNH-PCKAHOCUSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-14-13-20(18(23)25-19(2,3)4)12-10-16(14)21-11-6-7-15(21)8-9-17(22)24-5/h14-16H,6-13H2,1-5H3/t14?,15-,16?/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(3-methoxy-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134324781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).