tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate

C14H23ClN2O3 — CID 168686819

IUPACtert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN2CC(Cl)CC2=O)C1
InChIInChI=1S/C14H23ClN2O3/c1-14(2,3)20-13(19)16-5-4-10(7-16)8-17-9-11(15)6-12(17)18/h10-11H,4-9H2,1-3H3/t10-,11?/m0/s1
InChIKeyMAMFBHIIEZVQTN-VUWPPUDQSA-N
MW302.80 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 168686819) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID168686819
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Nametert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN2CC(Cl)CC2=O)C1
InChIInChI=1S/C14H23ClN2O3/c1-14(2,3)20-13(19)16-5-4-10(7-16)8-17-9-11(15)6-12(17)18/h10-11H,4-9H2,1-3H3/t10-,11?/m0/s1
InChIKeyMAMFBHIIEZVQTN-VUWPPUDQSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168686816
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 168675080
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate (CID 168686819) is tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CN2CC(Cl)CC2=O)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MAMFBHIIEZVQTN-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H23ClN2O3/c1-14(2,3)20-13(19)16-5-4-10(7-16)8-17-9-11(15)6-12(17)18/h10-11H,4-9H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 302.80 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168686819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).