tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C17H23ClN2O3 — CID 58748194

IUPACtert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-9-8-12(11-20)10-19-15(21)13-4-6-14(18)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyHCRZJAPTHHWDMJ-GFCCVEGCSA-N
MW338.84 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58748194) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID58748194
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Nametert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-9-8-12(11-20)10-19-15(21)13-4-6-14(18)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyHCRZJAPTHHWDMJ-GFCCVEGCSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 71197020
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 166984085
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 58748194) is tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HCRZJAPTHHWDMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-9-8-12(11-20)10-19-15(21)13-4-6-14(18)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58748194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).