tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate

C27H32FN5O4 — CID 170364113

IUPACtert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCc1nc2c(F)cc(CC(=O)c3cnc(N4CC[C@H](CN(C(=O)OC(C)(C)C)C5CC5)C4)cn3)cc2o1
InChIInChI=1S/C27H32FN5O4/c1-16-31-25-20(28)9-18(11-23(25)36-16)10-22(34)21-12-30-24(13-29-21)32-8-7-17(14-32)15-33(19-5-6-19)26(35)37-27(2,3)4/h9,11-13,17,19H,5-8,10,14-15H2,1-4H3/t17-/m0/s1
InChIKeyVNKKCNAKWUMCFF-KRWDZBQOSA-N
MW509.58 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 170364113) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID170364113
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Nametert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCc1nc2c(F)cc(CC(=O)c3cnc(N4CC[C@H](CN(C(=O)OC(C)(C)C)C5CC5)C4)cn3)cc2o1
InChIInChI=1S/C27H32FN5O4/c1-16-31-25-20(28)9-18(11-23(25)36-16)10-22(34)21-12-30-24(13-29-21)32-8-7-17(14-32)15-33(19-5-6-19)26(35)37-27(2,3)4/h9,11-13,17,19H,5-8,10,14-15H2,1-4H3/t17-/m0/s1
InChIKeyVNKKCNAKWUMCFF-KRWDZBQOSA-N
XLogP4.72
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
CID 168977783
5-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 166507581
tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide
CID 175846003
CID 175963719
CID 175963719
tert-butyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553589
tert-butyl N-(cyclopropylmethyl)-N-[1-(6-trimethylstannyl-1,5-naphthyridin-2-yl)pyrrolidin-3-yl]carbamate
CID 168978161
lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 175506318
methyl 5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 114059817
tert-butyl N-[[(3S)-1-(2-aminoacetyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553670
tert-butyl N-cyclopropyl-N-[1-[5-[(6-hydroxy-2-methylindazol-5-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 168891834
tert-butyl N-[[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300884
5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazine-2-carboxylic acid;hydrobromide
CID 173253748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate (CID 170364113) is tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate is Cc1nc2c(F)cc(CC(=O)c3cnc(N4CC[C@H](CN(C(=O)OC(C)(C)C)C5CC5)C4)cn3)cc2o1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is VNKKCNAKWUMCFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-16-31-25-20(28)9-18(11-23(25)36-16)10-22(34)21-12-30-24(13-29-21)32-8-7-17(14-32)15-33(19-5-6-19)26(35)37-27(2,3)4/h9,11-13,17,19H,5-8,10,14-15H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 509.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[(3S)-1-[5-[2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 170364113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).