tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate

C16H30N2O3 — CID 104583547

IUPACtert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESC=CCCC(C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C16H30N2O3/c1-7-8-9-12(2)17-13-10-18(11-14(13)20-6)15(19)21-16(3,4)5/h7,12-14,17H,1,8-11H2,2-6H3/t12?,13?,14-/m0/s1
InChIKeyOBWPNHFLZKEKLW-RUXDESIVSA-N
MW298.43 g/mol
LogP2.57
Rot. Bonds6

About tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 104583547) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
PubChem CID104583547
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESC=CCCC(C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C16H30N2O3/c1-7-8-9-12(2)17-13-10-18(11-14(13)20-6)15(19)21-16(3,4)5/h7,12-14,17H,1,8-11H2,2-6H3/t12?,13?,14-/m0/s1
InChIKeyOBWPNHFLZKEKLW-RUXDESIVSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate (CID 104583547) is tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate is C=CCCC(C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is OBWPNHFLZKEKLW-RUXDESIVSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-7-8-9-12(2)17-13-10-18(11-14(13)20-6)15(19)21-16(3,4)5/h7,12-14,17H,1,8-11H2,2-6H3/t12?,13?,14-/m0/s1.
What are the key properties of tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 104583547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).