tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H35N3O3 — CID 52609920

IUPACtert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O3/c1-16(2)24(6)15-18-11-8-7-10-17(18)14-23-20(26)19-12-9-13-25(19)21(27)28-22(3,4)5/h7-8,10-11,16,19H,9,12-15H2,1-6H3,(H,23,26)/t19-/m0/s1
InChIKeyGHXNYRDTOQYYSU-IBGZPJMESA-N
MW389.54 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 52609920) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID52609920
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O3/c1-16(2)24(6)15-18-11-8-7-10-17(18)14-23-20(26)19-12-9-13-25(19)21(27)28-22(3,4)5/h7-8,10-11,16,19H,9,12-15H2,1-6H3,(H,23,26)/t19-/m0/s1
InChIKeyGHXNYRDTOQYYSU-IBGZPJMESA-N
XLogP3.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 52609920) is tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)N(C)Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GHXNYRDTOQYYSU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16(2)24(6)15-18-11-8-7-10-17(18)14-23-20(26)19-12-9-13-25(19)21(27)28-22(3,4)5/h7-8,10-11,16,19H,9,12-15H2,1-6H3,(H,23,26)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52609920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).