tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate

C16H25FN2O2 — CID 163901522

IUPACtert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC1C=CC=C(F)C1[C@H]1CNCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O2/c1-10-6-5-7-12(17)14(10)11-8-18-9-13(11)19-15(20)21-16(2,3)4/h5-7,10-11,13-14,18H,8-9H2,1-4H3,(H,19,20)/t10?,11-,13?,14?/m0/s1
InChIKeyQKGRNQAAPLWIHS-OIOVUNLQSA-N
MW296.39 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate (PubChem CID 163901522) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate
PubChem CID163901522
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Nametert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC1C=CC=C(F)C1[C@H]1CNCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O2/c1-10-6-5-7-12(17)14(10)11-8-18-9-13(11)19-15(20)21-16(2,3)4/h5-7,10-11,13-14,18H,8-9H2,1-4H3,(H,19,20)/t10?,11-,13?,14?/m0/s1
InChIKeyQKGRNQAAPLWIHS-OIOVUNLQSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate (CID 163901522) is tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate is CC1C=CC=C(F)C1[C@H]1CNCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is QKGRNQAAPLWIHS-OIOVUNLQSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-10-6-5-7-12(17)14(10)11-8-18-9-13(11)19-15(20)21-16(2,3)4/h5-7,10-11,13-14,18H,8-9H2,1-4H3,(H,19,20)/t10?,11-,13?,14?/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 296.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163901522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).