tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate

C24H32N4O3 — CID 167940458

IUPACtert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate
SMILESC#CCCC1(CCC(=O)N2C[C@@H](CNC(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)N=N1
InChIInChI=1S/C24H32N4O3/c1-5-6-13-24(26-27-24)14-12-21(29)28-16-19(15-25-22(30)31-23(2,3)4)20(17-28)18-10-8-7-9-11-18/h1,7-11,19-20H,6,12-17H2,2-4H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyFLDUXSKTANSINN-UXHICEINSA-N
MW424.55 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate (PubChem CID 167940458) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate
PubChem CID167940458
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate
SMILESC#CCCC1(CCC(=O)N2C[C@@H](CNC(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)N=N1
InChIInChI=1S/C24H32N4O3/c1-5-6-13-24(26-27-24)14-12-21(29)28-16-19(15-25-22(30)31-23(2,3)4)20(17-28)18-10-8-7-9-11-18/h1,7-11,19-20H,6,12-17H2,2-4H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyFLDUXSKTANSINN-UXHICEINSA-N
XLogP4.11
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 120748609
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100741005
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 120743530
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate (CID 167940458) is tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate is C#CCCC1(CCC(=O)N2C[C@@H](CNC(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)N=N1.
What is the InChIKey of tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate?
The InChIKey is FLDUXSKTANSINN-UXHICEINSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-6-13-24(26-27-24)14-12-21(29)28-16-19(15-25-22(30)31-23(2,3)4)20(17-28)18-10-8-7-9-11-18/h1,7-11,19-20H,6,12-17H2,2-4H3,(H,25,30)/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate has a molecular weight of 424.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167940458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).