benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate

C19H27FN2O3S — CID 21041147

IUPACbenzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)NC(S)C1(F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27FN2O3S/c1-2-3-5-10-16(23)21-17(26)19(20)11-12-22(14-19)18(24)25-13-15-8-6-4-7-9-15/h4,6-9,17,26H,2-3,5,10-14H2,1H3,(H,21,23)
InChIKeyMPAOGNNBGPRMFF-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.69
Rot. Bonds8

About benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate

benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 21041147) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID21041147
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Namebenzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)NC(S)C1(F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27FN2O3S/c1-2-3-5-10-16(23)21-17(26)19(20)11-12-22(14-19)18(24)25-13-15-8-6-4-7-9-15/h4,6-9,17,26H,2-3,5,10-14H2,1H3,(H,21,23)
InChIKeyMPAOGNNBGPRMFF-UHFFFAOYSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate (CID 21041147) is benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate is CCCCCC(=O)NC(S)C1(F)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is MPAOGNNBGPRMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-2-3-5-10-16(23)21-17(26)19(20)11-12-22(14-19)18(24)25-13-15-8-6-4-7-9-15/h4,6-9,17,26H,2-3,5,10-14H2,1H3,(H,21,23).
What are the key properties of benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate?
benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21041147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).