tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate

C18H26N2O3 — CID 15075053

IUPACtert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-13(14-9-6-5-7-10-14)19-16(21)15-11-8-12-20(15)17(22)23-18(2,3)4/h5-7,9-10,13,15H,8,11-12H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyNRCIIYINZAFCAN-ZFWWWQNUSA-N
MW318.42 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15075053) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID15075053
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-13(14-9-6-5-7-10-14)19-16(21)15-11-8-12-20(15)17(22)23-18(2,3)4/h5-7,9-10,13,15H,8,11-12H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyNRCIIYINZAFCAN-ZFWWWQNUSA-N
XLogP3.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 15075053) is tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NRCIIYINZAFCAN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(14-9-6-5-7-10-14)19-16(21)15-11-8-12-20(15)17(22)23-18(2,3)4/h5-7,9-10,13,15H,8,11-12H2,1-4H3,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15075053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).