tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate

C16H20BrIN2O3 — CID 170590095

IUPACtert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(I)c(Br)c2)C1
InChIInChI=1S/C16H20BrIN2O3/c1-16(2,3)23-15(22)19-11-6-7-20(9-11)14(21)10-4-5-13(18)12(17)8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyRGCNYFRGELUDGS-NSHDSACASA-N
MW495.16 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate (PubChem CID 170590095) has the molecular formula C16H20BrIN2O3 and a molecular weight of 495.16 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
PubChem CID170590095
Molecular FormulaC16H20BrIN2O3
Molecular Weight495.16 g/mol
Exact Mass493.97
IUPAC Nametert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(I)c(Br)c2)C1
InChIInChI=1S/C16H20BrIN2O3/c1-16(2,3)23-15(22)19-11-6-7-20(9-11)14(21)10-4-5-13(18)12(17)8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyRGCNYFRGELUDGS-NSHDSACASA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
CID 55868992
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176
tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
CID 86896807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate (CID 170590095) is tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(I)c(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is RGCNYFRGELUDGS-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrIN2O3/c1-16(2,3)23-15(22)19-11-6-7-20(9-11)14(21)10-4-5-13(18)12(17)8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,19,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 495.16 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 170590095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).