tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate

C20H34FN3O3 — CID 69236471

IUPACtert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCNCC1=CCCCC1)C(=O)N1CCC(F)C1
InChIInChI=1S/C20H34FN3O3/c1-20(2,3)27-19(26)23-17(18(25)24-12-10-16(21)14-24)9-11-22-13-15-7-5-4-6-8-15/h7,16-17,22H,4-6,8-14H2,1-3H3,(H,23,26)/t16?,17-/m0/s1
InChIKeyUSISJNSCHRINTL-DJNXLDHESA-N
MW383.51 g/mol
LogP2.93
Rot. Bonds7

About tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 69236471) has the molecular formula C20H34FN3O3 and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID69236471
Molecular FormulaC20H34FN3O3
Molecular Weight383.51 g/mol
Exact Mass383.26
IUPAC Nametert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCNCC1=CCCCC1)C(=O)N1CCC(F)C1
InChIInChI=1S/C20H34FN3O3/c1-20(2,3)27-19(26)23-17(18(25)24-12-10-16(21)14-24)9-11-22-13-15-7-5-4-6-8-15/h7,16-17,22H,4-6,8-14H2,1-3H3,(H,23,26)/t16?,17-/m0/s1
InChIKeyUSISJNSCHRINTL-DJNXLDHESA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (CID 69236471) is tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCNCC1=CCCCC1)C(=O)N1CCC(F)C1.
What is the InChIKey of tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is USISJNSCHRINTL-DJNXLDHESA-N. The full InChI is InChI=1S/C20H34FN3O3/c1-20(2,3)27-19(26)23-17(18(25)24-12-10-16(21)14-24)9-11-22-13-15-7-5-4-6-8-15/h7,16-17,22H,4-6,8-14H2,1-3H3,(H,23,26)/t16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 383.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69236471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).