3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate

C20H32N2O5S — CID 22880746

IUPAC3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCCOS(C)(=O)=O
InChIInChI=1S/C20H32N2O5S/c1-20(2,3)27-19(23)21-18-15-22(13-16-9-6-5-7-10-16)14-17(18)11-8-12-26-28(4,24)25/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyLXNRJRYIDPAMFQ-ZWKOTPCHSA-N
MW412.55 g/mol
LogP2.77
Rot. Bonds8

About 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate

3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate (PubChem CID 22880746) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate
PubChem CID22880746
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Name3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCCOS(C)(=O)=O
InChIInChI=1S/C20H32N2O5S/c1-20(2,3)27-19(23)21-18-15-22(13-16-9-6-5-7-10-16)14-17(18)11-8-12-26-28(4,24)25/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyLXNRJRYIDPAMFQ-ZWKOTPCHSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate?
The IUPAC name of 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate (CID 22880746) is 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCCOS(C)(=O)=O.
What is the InChIKey of 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate?
The InChIKey is LXNRJRYIDPAMFQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-20(2,3)27-19(23)21-18-15-22(13-16-9-6-5-7-10-16)14-17(18)11-8-12-26-28(4,24)25/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,21,23)/t17-,18+/m0/s1.
What are the key properties of 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate?
3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate has a molecular weight of 412.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]propyl methanesulfonate is sourced from PubChem (CID 22880746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).